National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

---

NIST policy on privacy, security, and accessibility.

---

© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

IV.D.4. (XII.A.2.)

Compare Bonds

18 10 19 16 31

MP2=FULL/6-31G(2df,p) for rPH

Histogram of Bond length differences (in Å) vs number of species

Differences greater than 0.006 are in the 0.006 bin. Differences less than -0.018 are in the -0.018 bin.

	10
	8
	6
	4
	2
	0
		-0.018			-0.016			-0.014			-0.012			-0.010			-0.008			-0.006			-0.004			-0.002			0.000			0.002			0.004			0.006
bond length difference calc. - exp. (Å)

	Species	Name	Difference (Å)
Most negative difference	PH+	phosphorus monohydride cation	-0.017
Most positive difference	CH2PH	Phosphaethene	-0.005

Bond lengths
Click on entry for experimental details.

Species	Name	Experimental (Å)	Difference (Å)
PH+	phosphorus monohydride cation	1.435	-0.017
CH3PH2	Methyl phosphine	1.423	-0.014
PH3	Phosphine	1.421	-0.014
PH3	Phosphine	1.421	-0.013
PH	phosphorus monohydride	1.422	-0.007
PH	phosphorus monohydride	1.422	-0.006
CH2PH	Phosphaethene	1.420	-0.005
CH2PH	Phosphaethene	1.420	-0.005